Author: bugman
Date: Wed Aug 14 16:48:43 2013
New Revision: 20590
URL: http://svn.gna.org/viewcvs/relax?rev=20590&view=rev
Log:
Reverted r20587 and r20588 as these were rubbish!
The command used was:
svn merge -rHEAD:r20586 .
There are gcc verses pdf Modelfree4 binary results for version 4.20.
Modified:
trunk/test_suite/system_tests/palmer.py
Modified: trunk/test_suite/system_tests/palmer.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/palmer.py?rev=20590&r1=20589&r2=20590&view=diff
==============================================================================
--- trunk/test_suite/system_tests/palmer.py (original)
+++ trunk/test_suite/system_tests/palmer.py Wed Aug 14 16:48:43 2013
@@ -74,13 +74,25 @@
# Execute the script.
self.script_exec(status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'palmer.py')
+ # Determine if the Gnu gcc or Portland C compiler version is being
used.
+ spin = return_spin(':0@N', pipe='m2')
+ if spin.te == 1.951*1e-12:
+ compiler = 'gcc' # Gnu gcc modelfree4 version.
+ else:
+ compiler = 'pgf' # Portland C compiler modelfree4 version.
+
# Checks for model m1, m2, and m3 mfout file reading.
models = ['m1', 'm2', 'm3']
params = [['s2'], ['s2', 'te'], ['s2', 'rex']]
spin_names = [':-2@N', ':-1@N', ':0@N']
- s2 = [[0.869, 0.732, None], [0.869, 0.730, None], [0.715, 0.643,
None]]
- te = [[None, None, None], [0.0, 1.952, None], [None, None, None]]
- rex = [[None, None, None], [None, None, None], [4.308, 4.278, None]]
+ if compiler == 'gcc':
+ s2 = [[0.869, 0.732, None], [0.869, 0.730, None], [0.715, 0.643,
None]]
+ te = [[None, None, None], [0.0, 1.951, None], [None, None,
None]] # Gnu gcc modelfree4 version.
+ rex = [[None, None, None], [None, None, None], [4.308, 4.278,
None]]
+ else:
+ s2 = [[0.869, 0.732, None], [0.869, 0.730, None], [0.715, 0.643,
None]]
+ te = [[None, None, None], [0.0, 1.952, None], [None, None,
None]] # Portland C compiler modelfree4 version.
+ rex = [[None, None, None], [None, None, None], [4.308, 4.278,
None]]
chi2 = [[36.6223, 20.3954, None], [36.6223, 20.3299, None], [1.9763,
0.6307, None]]
for model_index in range(3):
print("Model " + repr(models[model_index]))
@@ -167,12 +179,21 @@
if spin.s2 == 0.855:
raise RelaxError("You are using an old, buggy Modelfree4
version! You must upgrade to version 4.20 or later.")
+ # Determine if the Gnu gcc or Portland C compiler version is being
used.
+ if spin.te == 20.043*1e-12:
+ compiler = 'gcc' # Gnu gcc modelfree4 version.
+ else:
+ compiler = 'pgf' # Portland C compiler modelfree4 version.
+
# Model m1, m2, and m3 mfout file data.
models = ['m1', 'm2', 'm3']
params = [['s2'], ['s2', 'te'], ['s2', 'rex']]
spin_names = [':9@N', ':10@N', ':11@N']
s2 = [[0.822, 0.799, 0.823], [0.788, 0.777, 0.812], [0.822, 0.799,
0.823]]
- te = [[None, None, None], [61.506, 36.087, 20.039], [None, None,
None]]
+ if compiler == 'gcc':
+ te = [[None, None, None], [61.506, 36.084, 20.043], [None, None,
None]]
+ else:
+ te = [[None, None, None], [61.506, 36.087, 20.039], [None, None,
None]]
rex = [[None, None, None], [None, None, None], [0.0, 0.0, 0.0]]
chi2 = [[143.6773, 105.1767, 61.6684], [40.9055, 57.1562, 48.4927],
[143.6773, 105.1767, 61.6684]]
@@ -206,9 +227,14 @@
# Final mfout file data.
models = ['m2', 'm2', 'm2']
params = [['s2', 'te'], ['s2', 'te'], ['s2', 'te']]
- s2 = [0.755, 0.761, 0.787]
- te = [52.197, 29.361, 12.677]
- chi2 = [7.254, 8.0437, 0.5327]
+ if compiler == 'gcc':
+ s2 = [0.782, 0.760, 0.785]
+ te = [60.009, 29.134, 12.590]
+ chi2 = [24.0495, 8.1168, 0.5332]
+ else:
+ s2 = [0.755, 0.761, 0.787]
+ te = [52.197, 29.361, 12.677]
+ chi2 = [7.254, 8.0437, 0.5327]
# Checks for the final mfout file reading.
for spin_index in range(3):
@@ -233,8 +259,15 @@
# Final global values.
final_pipe = pipes.get_pipe('aic')
- self.assertEqual(final_pipe.chi2, 15.8304)
- self.assertEqual(final_pipe.diff_tensor.tm, 8.443)
- self.assertEqual(final_pipe.diff_tensor.Dratio, 1.053)
- self.assertAlmostEqual(final_pipe.diff_tensor.theta, (68.592 /
360.0) * 2.0 * pi)
- self.assertAlmostEqual(final_pipe.diff_tensor.phi, (73.756 / 360.0)
* 2.0 * pi)
+ if compiler == 'gcc':
+ self.assertEqual(final_pipe.chi2, 32.6995)
+ self.assertEqual(final_pipe.diff_tensor.tm, 8.964)
+ self.assertEqual(final_pipe.diff_tensor.Dratio, 1.324)
+ self.assertEqual(final_pipe.diff_tensor.theta, (-52.070 / 360.0)
* 2.0 * pi + pi)
+ self.assertEqual(final_pipe.diff_tensor.phi, (2.377 / 360.0) *
2.0 * pi)
+ else:
+ self.assertEqual(final_pipe.chi2, 15.8304)
+ self.assertEqual(final_pipe.diff_tensor.tm, 8.443)
+ self.assertEqual(final_pipe.diff_tensor.Dratio, 1.053)
+ self.assertEqual(final_pipe.diff_tensor.theta, (68.864 / 360.0)
* 2.0 * pi)
+ self.assertEqual(final_pipe.diff_tensor.phi, (73.913 / 360.0) *
2.0 * pi)
r20590 - /trunk/test_suite/system_tests/palmer.py